N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide

C26H37N3O4 — CID 6723297

IUPACN-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide
SMILESO=C(N[C@@H](CO)C(=O)NC1CCCCCCCCCCC1)c1cc(-n2cccc2)ccc1O
InChIInChI=1S/C26H37N3O4/c30-19-23(26(33)27-20-12-8-6-4-2-1-3-5-7-9-13-20)28-25(32)22-18-21(14-15-24(22)31)29-16-10-11-17-29/h10-11,14-18,20,23,30-31H,1-9,12-13,19H2,(H,27,33)(H,28,32)/t23-/m0/s1
InChIKeyJXSAXXFEAGQLTG-QHCPKHFHSA-N
MW455.60 g/mol
LogP4.06
Rot. Bonds6

About N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide

N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide (PubChem CID 6723297) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide
PubChem CID6723297
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC NameN-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide
SMILESO=C(N[C@@H](CO)C(=O)NC1CCCCCCCCCCC1)c1cc(-n2cccc2)ccc1O
InChIInChI=1S/C26H37N3O4/c30-19-23(26(33)27-20-12-8-6-4-2-1-3-5-7-9-13-20)28-25(32)22-18-21(14-15-24(22)31)29-16-10-11-17-29/h10-11,14-18,20,23,30-31H,1-9,12-13,19H2,(H,27,33)(H,28,32)/t23-/m0/s1
InChIKeyJXSAXXFEAGQLTG-QHCPKHFHSA-N
XLogP4.06
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide (CID 6723297) is N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide is O=C(N[C@@H](CO)C(=O)NC1CCCCCCCCCCC1)c1cc(-n2cccc2)ccc1O.
What is the InChIKey of N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide?
The InChIKey is JXSAXXFEAGQLTG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H37N3O4/c30-19-23(26(33)27-20-12-8-6-4-2-1-3-5-7-9-13-20)28-25(32)22-18-21(14-15-24(22)31)29-16-10-11-17-29/h10-11,14-18,20,23,30-31H,1-9,12-13,19H2,(H,27,33)(H,28,32)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide?
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide has a molecular weight of 455.60 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-5-pyrrol-1-ylbenzamide is sourced from PubChem (CID 6723297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).